SEMINAR @ SISSA, SBP, dott. G. Bussi 11 April at 14 hrs.

[Barbara Corzani]

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STATISTICAL AND BIOLOGICAL PHYSICS SEMINAR
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Dott. Giovanni Bussi
(ETH Zurich)

Title:
"Simulation of (bio)molecules: from equilibrium to nonequilibrium processes"


Fri 11 April 2008  @ 02.00 p.m.

SISSA - Basement floor - room C

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Abstract:

Recent methodological advances in the calculation of equilibrium free energies using classical molecular dynamics will be presented [1,2] including applications to alanine-dipeptide free-energy and to beta-hairpin folding.
Next, the calculation of the shuttling rate of a molecular motor will be shown as an example of a nonequilibrium process [3].
Finally, a research project aimed at the study of the nonequilibrium properties of RNA will be discussed.

[1] Barducci, Bussi, Parrinello, Phys. Rev. Lett. 100, 020603 (2008).
[2] Bussi, Gervasio, Laio and Parrinello, J. Am. Chem. Soc. 128, 13435 (2006).
[3] Raiteri, Bussi, Cucinotta, Credi, Stoddart and Parrinello, Angew.
Chem. Int. Ed. (2008, early view).